G1D
Summary
| Name: | Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[2-(pyridin-3-yl)ethyl]-D-phenylalaninamide |
| Formula: | C30 H38 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 502.648 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[2-(pyridin-3-yl)ethyl]-D-phenylalaninamide |
| OpenEye OEToolkits | 2.0.6 | ~{tert}-butyl ~{N}-[(2~{S})-1-[[(2~{R})-1-oxidanylidene-3-phenyl-1-(2-pyridin-3-ylethylamino)propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(C(NCC(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)NCCc3cccnc3 |
| InChI | InChI | 1.03 | InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)34-26(19-23-11-6-4-7-12-23)22-33-27(20-24-13-8-5-9-14-24)28(35)32-18-16-25-15-10-17-31-21-25/h4-15,17,21,26-27,33H,16,18-20,22H2,1-3H3,(H,32,35)(H,34,36)/t26-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | YWYQRVKPXANWKY-RRPNLBNLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C@H](CN[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[CH](CN[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)NC(Cc1ccccc1)CNC(Cc2ccccc2)C(=O)NCCc3cccnc3 |
